UV-visible, 1H and 13C NMR spectroscopic studies on the interaction between protons or alkaline earth metal ions and the benzoate ion in acetonitrile

Masashi Hojo, Tadaharu Ueda, Michitaka Ike, Masato Kobayashi, Hiromi Nakai

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    15 Citations (Scopus)


    The interaction between protons (H+) or alkaline earth metal ions (Mg2+, Ba2+) and the benzoate ion has been examined in acetonitrile by means of UV-visible, 1H and 13C NMR spectroscopy. The assignments of 13C NMR spectra for the benzoate ion (L-), benzoic acid (HL), and the protonated benzoic acid (H2L+) in acetonitrile were properly performed by means of theoretical calculations, including the influence of the acetonitrile solvent by using the self-consistent isodensity polarized continuum model and the polarized continuum model. It is demonstrated that "strong" interactions of alkaline earth metal ions (M2+ = Mg2+, Ba2+) with the benzoate ion (L-) lead to the formation of mono-charged species, ML+, as well as non-charged species, ML2, in acetonitrile solution: the strong ability in coordination for alkaline earth metal ions is verified.

    Original languageEnglish
    Pages (from-to)152-157
    Number of pages6
    JournalJournal of Molecular Liquids
    Issue number3
    Publication statusPublished - 2009 May 15



    • Density functional theory
    • Hofmeister series
    • Magnesium benzoate
    • Protonated benzoic acid

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Spectroscopy
    • Condensed Matter Physics
    • Atomic and Molecular Physics, and Optics
    • Electronic, Optical and Magnetic Materials
    • Materials Chemistry

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